Molecule card · MolClass #31865
14733503
14733503: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14733503Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31865
- InChIKey
- LJKIDKSBUMUGSD-ZCXUNETKSA-N
- Canonical SMILES
- C=CCN3C(=NC(=O)CN1C(=O)CCC1(=O))Sc2cccc(OC)c23
- Standard InChI
- InChI=1S/C17H17N3O4S/c1-3-9-19-16-11(24-2)5-4-6-12(16)25-17(19)18-13(21)10-20-14(22)7-8-15(20)23/h3-6H,1,7-10H2,2H3/b18-17-
- Stored Murcko scaffold
- N([CH]CN1[CH]CC[CH]1)=C2Sc3ccccc3N2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.65
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 14733503